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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
XP9 XP9 'O-phosphono-N-(9-sulfanylnonanoyl)-L' non-polymer 46 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XP9
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
XP9 OXT O OC -0.500 0.000 0.000 0.000
XP9 C C C 0.000 -0.116 -0.209 -1.228
XP9 O O OC -0.500 0.895 -0.477 -1.915
XP9 CA C CH1 0.000 -1.473 -0.144 -1.879
XP9 HA H H 0.000 -1.709 -1.117 -2.331
XP9 CB C CH1 0.000 -1.467 0.934 -2.965
XP9 HB H H 0.000 -0.774 0.643 -3.767
XP9 CG C CH3 0.000 -2.877 1.086 -3.540
XP9 HGB H H 0.000 -2.874 1.833 -4.291
XP9 HGA H H 0.000 -3.189 0.166 -3.960
XP9 HG H H 0.000 -3.546 1.366 -2.768
XP9 O4P O O2 0.000 -1.047 2.178 -2.399
XP9 P P P 0.000 0.255 2.977 -2.907
XP9 O3P O OP -0.666 1.494 2.159 -2.615
XP9 O2P O OP -0.666 0.149 3.217 -4.397
XP9 O1P O OP -0.666 0.345 4.304 -2.187
XP9 N N NH1 0.000 -2.484 0.183 -0.871
XP9 HN H H 0.000 -2.771 1.143 -0.736
XP9 C1 C C 0.000 -3.031 -0.795 -0.122
XP9 O1 O O 0.000 -2.688 -1.947 -0.284
XP9 C2 C CH2 0.000 -4.071 -0.457 0.915
XP9 H2 H H 0.000 -4.927 0.018 0.431
XP9 H2A H H 0.000 -3.642 0.229 1.649
XP9 C3 C CH2 0.000 -4.525 -1.739 1.617
XP9 H3 H H 0.000 -3.668 -2.214 2.099
XP9 H3A H H 0.000 -4.953 -2.424 0.882
XP9 C4 C CH2 0.000 -5.580 -1.396 2.671
XP9 H4 H H 0.000 -6.436 -0.921 2.187
XP9 H4A H H 0.000 -5.151 -0.711 3.405
XP9 C5 C CH2 0.000 -6.035 -2.677 3.373
XP9 H5 H H 0.000 -5.178 -3.152 3.855
XP9 H5A H H 0.000 -6.463 -3.362 2.637
XP9 C6 C CH2 0.000 -7.090 -2.335 4.426
XP9 H6 H H 0.000 -7.946 -1.861 3.942
XP9 H6A H H 0.000 -6.661 -1.649 5.159
XP9 C7 C CH2 0.000 -7.545 -3.616 5.128
XP9 H7 H H 0.000 -6.687 -4.090 5.610
XP9 H7A H H 0.000 -7.972 -4.301 4.393
XP9 C8 C CH2 0.000 -8.599 -3.274 6.181
XP9 H8 H H 0.000 -9.455 -2.799 5.697
XP9 H8A H H 0.000 -8.171 -2.589 6.915
XP9 C9 C CH2 0.000 -9.055 -4.555 6.883
XP9 H9 H H 0.000 -8.198 -5.030 7.365
XP9 H9A H H 0.000 -9.482 -5.240 6.148
XP9 S9 S SH1 0.000 -10.306 -4.149 8.132
XP9 HS9 H H 0.000 -10.496 -5.397 8.550
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
XP9 OXT n/a C START
XP9 C OXT CA .
XP9 O C . .
XP9 CA C N .
XP9 HA CA . .
XP9 CB CA O4P .
XP9 HB CB . .
XP9 CG CB HG .
XP9 HGB CG . .
XP9 HGA CG . .
XP9 HG CG . .
XP9 O4P CB P .
XP9 P O4P O1P .
XP9 O3P P . .
XP9 O2P P . .
XP9 O1P P . .
XP9 N CA C1 .
XP9 HN N . .
XP9 C1 N C2 .
XP9 O1 C1 . .
XP9 C2 C1 C3 .
XP9 H2 C2 . .
XP9 H2A C2 . .
XP9 C3 C2 C4 .
XP9 H3 C3 . .
XP9 H3A C3 . .
XP9 C4 C3 C5 .
XP9 H4 C4 . .
XP9 H4A C4 . .
XP9 C5 C4 C6 .
XP9 H5 C5 . .
XP9 H5A C5 . .
XP9 C6 C5 C7 .
XP9 H6 C6 . .
XP9 H6A C6 . .
XP9 C7 C6 C8 .
XP9 H7 C7 . .
XP9 H7A C7 . .
XP9 C8 C7 C9 .
XP9 H8 C8 . .
XP9 H8A C8 . .
XP9 C9 C8 S9 .
XP9 H9 C9 . .
XP9 H9A C9 . .
XP9 S9 C9 HS9 .
XP9 HS9 S9 . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
XP9 C OXT deloc 1.250 0.020
XP9 O C deloc 1.250 0.020
XP9 CA C single 1.500 0.020
XP9 N CA single 1.450 0.020
XP9 C1 N single 1.330 0.020
XP9 HN N single 1.010 0.020
XP9 O2P P deloc 1.510 0.020
XP9 P O4P single 1.610 0.020
XP9 O1P P deloc 1.510 0.020
XP9 O3P P deloc 1.510 0.020
XP9 O1 C1 double 1.220 0.020
XP9 C2 C1 single 1.510 0.020
XP9 C3 C2 single 1.524 0.020
XP9 H2 C2 single 1.092 0.020
XP9 H2A C2 single 1.092 0.020
XP9 C4 C3 single 1.524 0.020
XP9 H3 C3 single 1.092 0.020
XP9 H3A C3 single 1.092 0.020
XP9 C5 C4 single 1.524 0.020
XP9 H4 C4 single 1.092 0.020
XP9 H4A C4 single 1.092 0.020
XP9 C6 C5 single 1.524 0.020
XP9 H5 C5 single 1.092 0.020
XP9 H5A C5 single 1.092 0.020
XP9 C7 C6 single 1.524 0.020
XP9 H6 C6 single 1.092 0.020
XP9 H6A C6 single 1.092 0.020
XP9 C8 C7 single 1.524 0.020
XP9 H7 C7 single 1.092 0.020
XP9 H7A C7 single 1.092 0.020
XP9 C9 C8 single 1.524 0.020
XP9 H8 C8 single 1.092 0.020
XP9 H8A C8 single 1.092 0.020
XP9 S9 C9 single 1.810 0.020
XP9 H9 C9 single 1.092 0.020
XP9 H9A C9 single 1.092 0.020
XP9 HS9 S9 single 1.330 0.020
XP9 CB CA single 1.524 0.020
XP9 HA CA single 1.099 0.020
XP9 O4P CB single 1.426 0.020
XP9 CG CB single 1.524 0.020
XP9 HB CB single 1.099 0.020
XP9 HG CG single 1.059 0.020
XP9 HGA CG single 1.059 0.020
XP9 HGB CG single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
XP9 OXT C O 123.000 3.000
XP9 OXT C CA 118.500 3.000
XP9 O C CA 118.500 3.000
XP9 C CA HA 108.810 3.000
XP9 C CA CB 109.470 3.000
XP9 C CA N 111.600 3.000
XP9 HA CA CB 108.340 3.000
XP9 HA CA N 108.550 3.000
XP9 CB CA N 110.000 3.000
XP9 CA CB HB 108.340 3.000
XP9 CA CB CG 111.000 3.000
XP9 CA CB O4P 109.470 3.000
XP9 HB CB CG 108.340 3.000
XP9 HB CB O4P 109.470 3.000
XP9 CG CB O4P 109.470 3.000
XP9 CB CG HGB 109.470 3.000
XP9 CB CG HGA 109.470 3.000
XP9 CB CG HG 109.470 3.000
XP9 HGB CG HGA 109.470 3.000
XP9 HGB CG HG 109.470 3.000
XP9 HGA CG HG 109.470 3.000
XP9 CB O4P P 120.500 3.000
XP9 O4P P O3P 108.200 3.000
XP9 O4P P O2P 108.200 3.000
XP9 O4P P O1P 108.200 3.000
XP9 O3P P O2P 119.900 3.000
XP9 O3P P O1P 119.900 3.000
XP9 O2P P O1P 119.900 3.000
XP9 CA N HN 118.500 3.000
XP9 CA N C1 121.500 3.000
XP9 HN N C1 120.000 3.000
XP9 N C1 O1 123.000 3.000
XP9 N C1 C2 116.500 3.000
XP9 O1 C1 C2 120.500 3.000
XP9 C1 C2 H2 109.470 3.000
XP9 C1 C2 H2A 109.470 3.000
XP9 C1 C2 C3 109.470 3.000
XP9 H2 C2 H2A 107.900 3.000
XP9 H2 C2 C3 109.470 3.000
XP9 H2A C2 C3 109.470 3.000
XP9 C2 C3 H3 109.470 3.000
XP9 C2 C3 H3A 109.470 3.000
XP9 C2 C3 C4 111.000 3.000
XP9 H3 C3 H3A 107.900 3.000
XP9 H3 C3 C4 109.470 3.000
XP9 H3A C3 C4 109.470 3.000
XP9 C3 C4 H4 109.470 3.000
XP9 C3 C4 H4A 109.470 3.000
XP9 C3 C4 C5 111.000 3.000
XP9 H4 C4 H4A 107.900 3.000
XP9 H4 C4 C5 109.470 3.000
XP9 H4A C4 C5 109.470 3.000
XP9 C4 C5 H5 109.470 3.000
XP9 C4 C5 H5A 109.470 3.000
XP9 C4 C5 C6 111.000 3.000
XP9 H5 C5 H5A 107.900 3.000
XP9 H5 C5 C6 109.470 3.000
XP9 H5A C5 C6 109.470 3.000
XP9 C5 C6 H6 109.470 3.000
XP9 C5 C6 H6A 109.470 3.000
XP9 C5 C6 C7 111.000 3.000
XP9 H6 C6 H6A 107.900 3.000
XP9 H6 C6 C7 109.470 3.000
XP9 H6A C6 C7 109.470 3.000
XP9 C6 C7 H7 109.470 3.000
XP9 C6 C7 H7A 109.470 3.000
XP9 C6 C7 C8 111.000 3.000
XP9 H7 C7 H7A 107.900 3.000
XP9 H7 C7 C8 109.470 3.000
XP9 H7A C7 C8 109.470 3.000
XP9 C7 C8 H8 109.470 3.000
XP9 C7 C8 H8A 109.470 3.000
XP9 C7 C8 C9 111.000 3.000
XP9 H8 C8 H8A 107.900 3.000
XP9 H8 C8 C9 109.470 3.000
XP9 H8A C8 C9 109.470 3.000
XP9 C8 C9 H9 109.470 3.000
XP9 C8 C9 H9A 109.470 3.000
XP9 C8 C9 S9 109.470 3.000
XP9 H9 C9 H9A 107.900 3.000
XP9 H9 C9 S9 109.470 3.000
XP9 H9A C9 S9 109.470 3.000
XP9 C9 S9 HS9 96.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
XP9 var_1 OXT C CA N 0.247 20.000 3
XP9 var_2 C CA CB O4P -55.046 20.000 3
XP9 var_3 CA CB CG HG 59.937 20.000 3
XP9 var_4 CA CB O4P P 119.989 20.000 1
XP9 var_5 CB O4P P O1P 175.011 20.000 1
XP9 var_6 C CA N C1 -84.923 20.000 3
XP9 CONST_1 CA N C1 C2 180.000 0.000 0
XP9 var_7 N C1 C2 C3 179.947 20.000 3
XP9 var_8 C1 C2 C3 C4 179.965 20.000 3
XP9 var_9 C2 C3 C4 C5 179.988 20.000 3
XP9 var_10 C3 C4 C5 C6 -179.974 20.000 3
XP9 var_11 C4 C5 C6 C7 -179.962 20.000 3
XP9 var_12 C5 C6 C7 C8 180.000 20.000 3
XP9 var_13 C6 C7 C8 C9 179.962 20.000 3
XP9 var_14 C7 C8 C9 S9 -179.998 20.000 3
XP9 var_15 C8 C9 S9 HS9 -179.940 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
XP9 chir_01 CA C N CB negativ
XP9 chir_02 CB CA CG O4P negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
XP9 plan-1 C 0.020
XP9 plan-1 O 0.020
XP9 plan-1 CA 0.020
XP9 plan-1 OXT 0.020
XP9 plan-2 N 0.020
XP9 plan-2 C1 0.020
XP9 plan-2 CA 0.020
XP9 plan-2 HN 0.020
XP9 plan-3 C1 0.020
XP9 plan-3 N 0.020
XP9 plan-3 O1 0.020
XP9 plan-3 C2 0.020
XP9 plan-3 HN 0.020
# ------------------------------------------------------
|
